Information card for entry 4087555

Structure parameters

• Formula: C25 H42 F3 N Ni O5 P2 S
• Calculated formula: C25 H42 F3 N Ni O5 P2 S
• SMILES: [Ni]12([P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc3)(C(C)(C)C)C(C)(C)C)[N]#CC.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: POCOP-Type Pincer Complexes of Nickel: Synthesis, Characterization, and Ligand Exchange Reactivities of New Cationic Acetonitrile Adducts
• Authors of publication: Lapointe, Sébastien; Vabre, Boris; Zargarian, Davit
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3520
• a: 7.8959 ± 0.0002 Å
• b: 11.9279 ± 0.0003 Å
• c: 16.3259 ± 0.0004 Å
• α: 88.454 ± 0.001°
• β: 87.756 ± 0.001°
• γ: 87.087 ± 0.001°
• Cell volume: 1533.95 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No